ethyl 1-[1-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxylate

C23H29ClN6O4 — CID 21080899

IUPACethyl 1-[1-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2CCN(c3nc(Nc4ccc(Cl)cc4)ncc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C23H29ClN6O4/c1-2-34-22(31)16-7-11-28(12-8-16)19-9-13-29(14-10-19)21-20(30(32)33)15-25-23(27-21)26-18-5-3-17(24)4-6-18/h3-6,15-16,19H,2,7-14H2,1H3,(H,25,26,27)
InChIKeyPZEMIZXYGKLCFQ-UHFFFAOYSA-N
MW488.98 g/mol
LogP4.03
Rot. Bonds7

About ethyl 1-[1-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxylate

ethyl 1-[1-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxylate (PubChem CID 21080899) has the molecular formula C23H29ClN6O4 and a molecular weight of 488.98 g/mol. Its IUPAC name is ethyl 1-[1-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxylate
PubChem CID21080899
Molecular FormulaC23H29ClN6O4
Molecular Weight488.98 g/mol
Exact Mass488.19
IUPAC Nameethyl 1-[1-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2CCN(c3nc(Nc4ccc(Cl)cc4)ncc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C23H29ClN6O4/c1-2-34-22(31)16-7-11-28(12-8-16)19-9-13-29(14-10-19)21-20(30(32)33)15-25-23(27-21)26-18-5-3-17(24)4-6-18/h3-6,15-16,19H,2,7-14H2,1H3,(H,25,26,27)
InChIKeyPZEMIZXYGKLCFQ-UHFFFAOYSA-N
XLogP4.03
TPSA113.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 1-[1-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzene;ethyl 1-(2-ethynyl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
CID 87275254
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682
ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23485455
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate
CID 103080492
ethyl 1-[4-[[5-chloro-4-[methyl-[(2S)-oxolan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate
CID 121410373
ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216475
ethyl 1-[4-(4-acetylphenoxy)-5-nitropyrimidin-2-yl]piperidine-4-carboxylate
CID 91585042
1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid
CID 7147260
ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494253
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate
CID 45274098
1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
CID 7147259

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxylate (CID 21080899) is ethyl 1-[1-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C2CCN(c3nc(Nc4ccc(Cl)cc4)ncc3[N+](=O)[O-])CC2)CC1.
What is the InChIKey of ethyl 1-[1-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxylate?
The InChIKey is PZEMIZXYGKLCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O4/c1-2-34-22(31)16-7-11-28(12-8-16)19-9-13-29(14-10-19)21-20(30(32)33)15-25-23(27-21)26-18-5-3-17(24)4-6-18/h3-6,15-16,19H,2,7-14H2,1H3,(H,25,26,27).
What are the key properties of ethyl 1-[1-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[1-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxylate has a molecular weight of 488.98 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 21080899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).